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Compound Detail

CHEMBL143136

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143136
Phase Preclinical
Structure Type MOL
InChI Key PEJCTBILKVXCDY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.26
ALogP
7
HBA
0
HBD
103.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO7S
MW 393.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.23

Activity Summary

Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.3 10.3 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.05 nM 10.3 Potency of inhibition of human leukocyte elastase is expressed as apparent bindi... 7473596

Literature References

PubMed DOI Target Context # Activities
7473596 10.1021/jm00023a008 Neutrophil elastase 1
7473596 10.1021/jm00023a008 Homo sapiens 1

Data from ChEMBL 36 via Core Engine